CID 60500

111472-70-9

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CC(=O)CCN1CCCCCC1

InChI

InChI=1S/C10H19NO/c1-10(12)6-9-11-7-4-2-3-5-8-11/h2-9H2,1H3

InChIKey

HFIIJQUYRMBXPX-UHFFFAOYSA-N

Compound name

4-(azepan-1-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 169.14667 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	170.153946	134.2
[M+Na]+	192.135888	136.3
[M-H]-	168.139394	136.2
[M+NH4]+	187.180493	151.6
[M+K]+	208.109828	139.5
[M+H-H2O]+	152.143930	127.8
[M+HCOO]-	214.144871	151.6
[M+CH3COO]-	228.160521	182.0
[M+Na-2H]-	190.121336	137.7
[M]+	169.14612142	127.8
[M]-	169.14721858	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe